Polynorbornene in the condensed state: Simulations on chain conformations and dynamics

摘要

Polynorbornene is characterized by the presence of large rotational barriers separating different rotational isomeric states. We have investigated the effect of these rotational constraints on conformational and dynamical properties in the condensed state using force field simulations. The chain is found to be a rigid coil with dimensions similar to the case of the isolated chains and the fluctuations of the chain dimensions are reduced compared to those found for isolated chains. An interesting result is that calculations based on an amorphous cell predict the occurrence of a glass transition temperature - in agreement with experimental results - at a temperature where the chain molecules are still rigid. References: 18